5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile

C13H13N3O — CID 145015093

IUPAC5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile
SMILESCOC1=CC(c2ccc(N)cc2)=CNC1C#N
InChIInChI=1S/C13H13N3O/c1-17-13-6-10(8-16-12(13)7-14)9-2-4-11(15)5-3-9/h2-6,8,12,16H,15H2,1H3
InChIKeyDXFFSSSFNCVTFC-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.64
Rot. Bonds2

About 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile

5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile (PubChem CID 145015093) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile
PubChem CID145015093
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile
SMILESCOC1=CC(c2ccc(N)cc2)=CNC1C#N
InChIInChI=1S/C13H13N3O/c1-17-13-6-10(8-16-12(13)7-14)9-2-4-11(15)5-3-9/h2-6,8,12,16H,15H2,1H3
InChIKeyDXFFSSSFNCVTFC-UHFFFAOYSA-N
XLogP1.64
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;4-methoxyaniline
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3-[2-(4-aminophenyl)ethoxy]-5-methoxybenzonitrile
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6-(4-aminophenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
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CID 162439983
4-(4-aminophenyl)-2-methylbenzonitrile
CID 142273516
4-(4-aminophenyl)-2,3-dimethoxyaniline;hydrochloride
CID 174602053
4-(4-aminophenyl)aniline;chloromethane
CID 174340925
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4-(4-aminophenyl)aniline;tetrahydrochloride
CID 68733336

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile?
The IUPAC name of 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile (CID 145015093) is 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile.
What is the SMILES notation for 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile?
The canonical SMILES for 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile is COC1=CC(c2ccc(N)cc2)=CNC1C#N.
What is the InChIKey of 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile?
The InChIKey is DXFFSSSFNCVTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-17-13-6-10(8-16-12(13)7-14)9-2-4-11(15)5-3-9/h2-6,8,12,16H,15H2,1H3.
What are the key properties of 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile?
5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-3-methoxy-1,2-dihydropyridine-2-carbonitrile is sourced from PubChem (CID 145015093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).